S-14671   Click here for help

GtoPdb Ligand ID: 25

Synonyms: S 14671 | S-14,671
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 73.05
Molecular weight 395.17
XLogP 3.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1)c(ccc2)N1CCN(CC1)CCNC(=O)c1cccs1
Isomeric SMILES COc1ccc2c(c1)c(ccc2)N1CCN(CC1)CCNC(=O)c1cccs1
InChI InChI=1S/C22H25N3O2S/c1-27-18-8-7-17-4-2-5-20(19(17)16-18)25-13-11-24(12-14-25)10-9-23-22(26)21-6-3-15-28-21/h2-8,15-16H,9-14H2,1H3,(H,23,26)
InChI Key YFNZHCXOYLKDGU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
Synonyms Click here for help
S 14671 | S-14,671
Database Links Click here for help
CAS Registry No. 135722-27-9 (source: Scifinder)
ChEMBL Ligand CHEMBL28000
GtoPdb PubChem SID 135650959
PubChem CID 131907
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Wikipedia S-14,671